N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide

C21H18N6OS — CID 56858211

About N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide

N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 56858211) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
• PubChem CID: 56858211
• Molecular Formula: C21H18N6OS
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.13
• IUPAC Name: N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NC1Cc2ccccc2C1
• InChI: InChI=1S/C21H18N6OS/c28-19(23-17-10-14-4-1-2-5-15(14)11-17)13-29-20-8-7-18-24-25-21(27(18)26-20)16-6-3-9-22-12-16/h1-9,12,17H,10-11,13H2,(H,23,28)
• InChIKey: KPDRKLPKJGMZPZ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?

The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 56858211) is N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NC1Cc2ccccc2C1.

What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?

The InChIKey is KPDRKLPKJGMZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c28-19(23-17-10-14-4-1-2-5-15(14)11-17)13-29-20-8-7-18-24-25-21(27(18)26-20)16-6-3-9-22-12-16/h1-9,12,17H,10-11,13H2,(H,23,28).

What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?

N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 402.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 56858211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).